2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-chlorophenol

C18H17ClN2O — CID 57019984

IUPAC2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-chlorophenol
SMILESOc1cc(Cl)ccc1NC1=NC=CCC1Cc1ccccc1
InChIInChI=1S/C18H17ClN2O/c19-15-8-9-16(17(22)12-15)21-18-14(7-4-10-20-18)11-13-5-2-1-3-6-13/h1-6,8-10,12,14,22H,7,11H2,(H,20,21)
InChIKeyQSXNQQZAVPRPTR-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.63
Rot. Bonds3

About 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-chlorophenol

2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-chlorophenol (PubChem CID 57019984) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-chlorophenol.

Molecular Properties

Compound Name2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-chlorophenol
PubChem CID57019984
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-chlorophenol
SMILESOc1cc(Cl)ccc1NC1=NC=CCC1Cc1ccccc1
InChIInChI=1S/C18H17ClN2O/c19-15-8-9-16(17(22)12-15)21-18-14(7-4-10-20-18)11-13-5-2-1-3-6-13/h1-6,8-10,12,14,22H,7,11H2,(H,20,21)
InChIKeyQSXNQQZAVPRPTR-UHFFFAOYSA-N
XLogP4.63
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-chlorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-chlorophenol?
The IUPAC name of 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-chlorophenol (CID 57019984) is 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-chlorophenol.
What is the SMILES notation for 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-chlorophenol?
The canonical SMILES for 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-chlorophenol is Oc1cc(Cl)ccc1NC1=NC=CCC1Cc1ccccc1.
What is the InChIKey of 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-chlorophenol?
The InChIKey is QSXNQQZAVPRPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c19-15-8-9-16(17(22)12-15)21-18-14(7-4-10-20-18)11-13-5-2-1-3-6-13/h1-6,8-10,12,14,22H,7,11H2,(H,20,21).
What are the key properties of 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-chlorophenol?
2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-chlorophenol has a molecular weight of 312.80 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-chlorophenol is sourced from PubChem (CID 57019984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).